(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one

C14H20O3 — CID 53355429

IUPAC(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
SMILESC/C1=C/CCC2(OCCO2)[C@@H]2C(=O)CC[C@H]2C1
InChIInChI=1S/C14H20O3/c1-10-3-2-6-14(16-7-8-17-14)13-11(9-10)4-5-12(13)15/h3,11,13H,2,4-9H2,1H3/b10-3-/t11-,13-/m0/s1
InChIKeyCAEHPLUHEAQAKE-SUJDDTESSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one

(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one (PubChem CID 53355429) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one.

Molecular Properties

Compound Name(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
PubChem CID53355429
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
SMILESC/C1=C/CCC2(OCCO2)[C@@H]2C(=O)CC[C@H]2C1
InChIInChI=1S/C14H20O3/c1-10-3-2-6-14(16-7-8-17-14)13-11(9-10)4-5-12(13)15/h3,11,13H,2,4-9H2,1H3/b10-3-/t11-,13-/m0/s1
InChIKeyCAEHPLUHEAQAKE-SUJDDTESSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one with MolForge

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Related Compounds

(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355320
(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355430
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
CID 59052984
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-prop-2-enylcyclopentan-1-one
CID 101790300
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-(2-methylprop-2-enyl)cyclopentan-1-one
CID 101790301
(3'aS,6'Z,9'aR)-spiro[1,3-dioxolane-2,4'-2,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-3'-one
CID 53355321
(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,6,7,8a-hexahydroazulene]-1'-one
CID 53355428
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate
CID 22858612
2-(2-methyl-1,3-dioxolan-2-yl)-3-[(5S)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]propanal
CID 49802598
trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one
CID 53355319

Frequently Asked Questions

What is the IUPAC name of (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one?
The IUPAC name of (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one (CID 53355429) is (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one.
What is the SMILES notation for (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one?
The canonical SMILES for (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one is C/C1=C/CCC2(OCCO2)[C@@H]2C(=O)CC[C@H]2C1.
What is the InChIKey of (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one?
The InChIKey is CAEHPLUHEAQAKE-SUJDDTESSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-3-2-6-14(16-7-8-17-14)13-11(9-10)4-5-12(13)15/h3,11,13H,2,4-9H2,1H3/b10-3-/t11-,13-/m0/s1.
What are the key properties of (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one?
(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one is sourced from PubChem (CID 53355429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).